Theoretical studies of novel high energy density materials based on oxadiazoles
نویسندگان
چکیده
In this study, 32 energetic compounds were designed using oxadiazoles (1,2,5-oxadiazole, 1,3,4-oxadiazole) as the parent by inserting different groups well changing bridge between parent. These had high density and excellent detonation properties. The electrostatic potentials of analyzed functional theory (DFT). structure, heat formation (HOF), density, performances (detonation pressure P, velocity D, Q), thermal stability each compound systematically studied based on molecular dynamics. results showed that -N3 group has greatest improvement in HOF. For performances, directly linked -N=N- -NH-NH- beneficial when used a 1,2,5-oxadiazole 1,3,4-oxadiazole, it can also be found little effect trend performance, while influenced differently. general, introduction nitro contributes to performance compounds. containing highest amount have better than their counterparts not significantly from RDX HMX.
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2021
ISSN: ['0948-5023', '1610-2940']
DOI: https://doi.org/10.1007/s00894-021-04805-1